(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

C38H39Cl2N5O4 — CID 11456756

IUPAC(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
InChIInChI=1S/C38H39Cl2N5O4/c1-25-22-32(44-19-4-3-5-20-44)28-8-6-9-33(38(28)42-25)49-24-29-30(39)16-17-31(37(29)40)43(2)36(48)23-41-34(46)18-13-26-11-14-27(15-12-26)45-21-7-10-35(45)47/h6,8-9,11-18,22H,3-5,7,10,19-21,23-24H2,1-2H3,(H,41,46)/b18-13+
InChIKeyFCGUWMIEYGQKJI-QGOAFFKASA-N
MW700.67 g/mol
LogP7.34
Rot. Bonds10

About (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide

(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 11456756) has the molecular formula C38H39Cl2N5O4 and a molecular weight of 700.67 g/mol. Its IUPAC name is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
PubChem CID11456756
Molecular FormulaC38H39Cl2N5O4
Molecular Weight700.67 g/mol
Exact Mass699.24
IUPAC Name(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
SMILESCc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1
InChIInChI=1S/C38H39Cl2N5O4/c1-25-22-32(44-19-4-3-5-20-44)28-8-6-9-33(38(28)42-25)49-24-29-30(39)16-17-31(37(29)40)43(2)36(48)23-41-34(46)18-13-26-11-14-27(15-12-26)45-21-7-10-35(45)47/h6,8-9,11-18,22H,3-5,7,10,19-21,23-24H2,1-2H3,(H,41,46)/b18-13+
InChIKeyFCGUWMIEYGQKJI-QGOAFFKASA-N
XLogP7.34
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.67
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(6-acetamidopyridin-3-yl)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]prop-2-enamide
CID 5311108
FR190997
CID 5311114
(E)-N-({[4-Chloro-2-cyano-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-3-(3-methoxy-phenyl)-acrylamide
CID 10257108
4-{(E)-2-[({[2,4-Dichloro-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide; hydrochloride
CID 10348414
(E)-N-[2-[Methyl[2,4-dichloro-3-[(2-methylquinoline-8-yl)oxymethyl]phenyl]amino]-2-oxoethyl]-3-[2-[2-(4-pyridyl)vinyl]pyridine-5-yl]acrylamide
CID 10371910
5-{2-[({[2,4-Dichloro-3-(2-methyl-quinolin-8-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-pyridine-2-carboxylic acid methylamide; dihydrochloride
CID 10531497
(E)-N-[2-[2,4-dichloro-N-methyl-3-[[2-methyl-4-(pyridin-2-ylmethoxy)quinolin-8-yl]oxymethyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]prop-2-enamide
CID 11262728
4-((E)-2-{[({2,4-Dichloro-3-[2-methyl-4-(pyridin-2-ylmethoxy)-quinolin-8-yloxymethyl]-phenyl}-methyl-carbamoyl)-methyl]-carbamoyl}-vinyl)-N-pyridin-4-yl-benzamide
CID 11411675
4-((E)-2-{[({2,4-Dichloro-3-[2-methyl-4-(pyridin-2-ylmethoxy)-quinolin-8-yloxymethyl]-phenyl}-methyl-carbamoyl)-methyl]-carbamoyl}-vinyl)-2-methoxy-N-methyl-benzamide
CID 11445540
(E)-N-[({2,4-Dichloro-3-[2-methyl-4-(pyridin-2-ylmethoxy)-quinolin-8-yloxymethyl]-phenyl}-methyl-carbamoyl)-methyl]-3-[4-(2-oxo-pyrrolidin-1-yl)-phenyl]-acrylamide
CID 11491055
4-[(E)-3-[[1-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]pyrrol-2-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide;hydrochloride
CID 18321887
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide;hydrochloride
CID 22112909

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide (CID 11456756) is (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is Cc1cc(N2CCCCC2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)cc4)c3Cl)c2n1.
What is the InChIKey of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
The InChIKey is FCGUWMIEYGQKJI-QGOAFFKASA-N. The full InChI is InChI=1S/C38H39Cl2N5O4/c1-25-22-32(44-19-4-3-5-20-44)28-8-6-9-33(38(28)42-25)49-24-29-30(39)16-17-31(37(29)40)43(2)36(48)23-41-34(46)18-13-26-11-14-27(15-12-26)45-21-7-10-35(45)47/h6,8-9,11-18,22H,3-5,7,10,19-21,23-24H2,1-2H3,(H,41,46)/b18-13+.
What are the key properties of (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide?
(E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 700.67 g/mol, XLogP of 7.34, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[2,4-dichloro-N-methyl-3-[(2-methyl-4-piperidin-1-ylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 11456756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).